1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C17H19FN6O2 — CID 59174602

IUPAC1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1
InChIInChI=1S/C17H19FN6O2/c1-3-15(25)24-7-6-12(10-24)21-16-13(18)9-20-17(23-16)22-11-4-5-14(26-2)19-8-11/h3-5,8-9,12H,1,6-7,10H2,2H3,(H2,20,21,22,23)
InChIKeyGDOJKORDQXUFBU-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.96
Rot. Bonds6

About 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 59174602) has the molecular formula C17H19FN6O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID59174602
Molecular FormulaC17H19FN6O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1
InChIInChI=1S/C17H19FN6O2/c1-3-15(25)24-7-6-12(10-24)21-16-13(18)9-20-17(23-16)22-11-4-5-14(26-2)19-8-11/h3-5,8-9,12H,1,6-7,10H2,2H3,(H2,20,21,22,23)
InChIKeyGDOJKORDQXUFBU-UHFFFAOYSA-N
XLogP1.96
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 59174602) is 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.
What is the InChIKey of 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GDOJKORDQXUFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2/c1-3-15(25)24-7-6-12(10-24)21-16-13(18)9-20-17(23-16)22-11-4-5-14(26-2)19-8-11/h3-5,8-9,12H,1,6-7,10H2,2H3,(H2,20,21,22,23).
What are the key properties of 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 358.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59174602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).